methyl 3-(2-bromoacetamido)-4-methylthiophene-2-carboxylate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: methyl 3-(2-bromoacetamido)-4-methylthiophene-2-carboxylate
• 英文别名: Methyl 3-[(2-bromoacetyl)amino]-4-methylthiophene-2-carboxylate；methyl 3-[(2-bromoacetyl)amino]-4-methylthiophene-2-carboxylate
• 化学式: C₉H₁₀BrNO₃S
• 分子量: 292.153
• InChiKey: JXVQSJBBDPDUBL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  83.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  methyl 3-(2-bromoacetamido)-4-methylthiophene-2-carboxylate 在 三乙胺 、 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 生成 3-[2-(4-bromophenylsulfanyl)acetylamino]-4-methylthiophene-2-carboxylic acid
  参考文献：
  名称：

  The discovery of inhibitors of Fas-mediated cell death pathway using the combined computational method

  摘要：

  In this study, pharmacophore and 3D-QSAR models were developed for analogues of 3-substituted-benzofuran-2-carboxylate as inhibitors of Fas-mediated cell death pathways. Our pharmacophore model has good correspondence with experimental results and can explain the variance in biological activities coherently with respect to the structure of the data set compounds. The predictive power for our synthesized compounds were 0.96 for the pharmacophore model, 0.58 for the comparative molecular field analysis (CoMFA) model, and 0.57 for the comparative molecular similarity analysis (CoMSIA) model. (C) 2013 The Authors. Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.07.018
• 作为产物：
  描述：

  溴乙酰溴 、 3-氨基-4-甲基噻吩-2-甲酸甲酯 以 水 为溶剂， 反应 16.0h， 以7.8 g的产率得到methyl 3-(2-bromoacetamido)-4-methylthiophene-2-carboxylate
  参考文献：
  名称：

  PHOSPHONIUM ION CHANNEL BLOCKERS AND METHODS FOR USE

  摘要：

  该发明提供了式（I）的化合物，或其药学上可接受的盐： 该发明的化合物、组合物、方法和试剂盒对于治疗疼痛、瘙痒和神经源性炎症是有用的。

  公开号：

  US20210130380A1

文献信息

• PHOSPHONIUM ION CHANNEL BLOCKERS AND METHODS FOR USE
  申请人：Nocion Therapeutics, Inc.

  公开号：US20210130380A1

  公开（公告）日：2021-05-06

  The invention provides compounds of Formula (I), or pharmaceutically acceptable salts thereof: The compounds, compositions, methods and kits of the invention are useful for the treatment of pain, itch, and neurogenic inflammation.

  该发明提供了式（I）的化合物，或其药学上可接受的盐： 该发明的化合物、组合物、方法和试剂盒对于治疗疼痛、瘙痒和神经源性炎症是有用的。
• Charged ion channel blockers and methods for use
  申请人：Nocion Therapeutics, Inc.

  公开号：US10933055B1

  公开（公告）日：2021-03-02

  The invention provides compounds of Formula (I), or pharmaceutically acceptable salts thereof: The compounds, compositions, methods and kits of the invention are useful for the treatment of pain, cough, itch, and neurogenic inflammation.

  该发明提供了化合物的结构式(I)，或其药学上可接受的盐：该发明的化合物、组合物、方法和试剂盒对于治疗疼痛、咳嗽、瘙痒和神经源性炎症具有用处。
• CHARGED ION CHANNEL BLOCKERS AND METHODS FOR USE
  申请人：Nocion Therapeutics, Inc.

  公开号：EP4054559A1

  公开（公告）日：2022-09-14
• The discovery of inhibitors of Fas-mediated cell death pathway using the combined computational method
  作者：Seo Hee Jung、Ji Hee Suh、Eun Hee Kim、Jun Tae Kim、Seung-Eun Yoo、Nam Sook Kang

  DOI：10.1016/j.bmcl.2013.07.018

  日期：2013.9

  In this study, pharmacophore and 3D-QSAR models were developed for analogues of 3-substituted-benzofuran-2-carboxylate as inhibitors of Fas-mediated cell death pathways. Our pharmacophore model has good correspondence with experimental results and can explain the variance in biological activities coherently with respect to the structure of the data set compounds. The predictive power for our synthesized compounds were 0.96 for the pharmacophore model, 0.58 for the comparative molecular field analysis (CoMFA) model, and 0.57 for the comparative molecular similarity analysis (CoMSIA) model. (C) 2013 The Authors. Published by Elsevier Ltd. All rights reserved.